FMO DATABASE

FMODB ID: 65QKZ

Calculation Name: 2AE8-A-Xray549

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AE8

Chain ID: A

ChEMBL ID:

UniProt ID: P64373

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1944107.752208
FMO2-HF: Nuclear repulsion	1874016.352398
FMO2-HF: Total energy	-70091.39981
FMO2-MP2: Total energy	-70297.001314

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-194.625	-186.312	3.685	-4.62	-7.378	-0.048

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	TYR	0	-0.040	-0.048	2.678	-3.544	0.100	3.005	-2.216	-4.432	-0.021
19	A	19	SER	0	-0.042	-0.058	3.859	-13.778	-13.554	0.001	-0.132	-0.093	-0.001
20	A	20	ASP	-1	-0.842	-0.912	3.487	-33.780	-33.370	0.000	-0.062	-0.348	0.000
21	A	21	ASP	-1	-0.833	-0.866	4.261	-58.795	-58.637	-0.001	-0.035	-0.123	0.000
79	A	79	MET	0	0.025	0.020	4.543	-0.359	-0.222	-0.001	-0.008	-0.128	0.000
82	A	82	ASP	-1	-0.812	-0.863	2.686	-60.014	-56.274	0.681	-2.167	-2.254	-0.026
4	A	4	GLN	0	0.009	-0.025	5.595	2.097	2.097	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.805	0.913	9.208	23.773	23.773	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.026	0.027	12.680	-0.183	-0.183	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.721	0.854	16.250	15.966	15.966	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.087	-0.039	17.884	0.512	0.512	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.032	-0.018	21.258	0.326	0.326	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.027	-0.013	24.920	-0.172	-0.172	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.876	-0.939	27.963	-10.351	-10.351	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.029	-0.025	24.280	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.008	-0.003	22.679	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.013	18.274	-0.644	-0.644	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.023	-0.034	14.728	-1.123	-1.123	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.009	0.019	12.079	0.149	0.149	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.022	-0.016	8.770	-0.784	-0.784	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.020	0.009	7.225	2.265	2.265	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.000	-0.003	6.485	3.449	3.449	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.055	-0.033	7.330	3.890	3.890	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.020	-0.015	9.701	0.615	0.615	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.024	0.019	12.258	-1.821	-1.821	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.070	-0.031	14.159	1.413	1.413	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.010	-0.011	15.974	-0.727	-0.727	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.074	-0.047	18.686	1.326	1.326	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.008	-0.033	20.221	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.042	0.042	22.455	0.253	0.253	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.004	0.015	25.261	0.560	0.560	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.004	-0.012	25.499	-0.369	-0.369	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.008	-0.018	26.278	-0.266	-0.266	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.066	0.030	21.853	-0.311	-0.311	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.071	0.050	21.481	-1.045	-1.045	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.021	0.017	21.284	-0.964	-0.964	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.016	-0.002	21.939	-0.539	-0.539	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.012	0.008	17.298	-0.719	-0.719	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.007	-0.006	17.149	-1.241	-1.241	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.051	-0.026	17.908	-0.669	-0.669	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.025	0.013	12.701	-0.255	-0.255	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.037	-0.003	13.138	-0.712	-0.712	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.033	-0.015	13.908	-0.544	-0.544	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.029	-0.018	16.410	0.068	0.068	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.034	-0.033	13.109	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.036	-0.006	11.918	-0.666	-0.666	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.020	-0.001	7.503	-2.248	-2.248	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.018	-0.021	8.294	2.992	2.992	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.005	-0.022	9.362	-2.529	-2.529	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.058	-0.026	10.727	3.111	3.111	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.005	-0.007	13.611	-0.680	-0.680	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.803	-0.876	16.693	-14.189	-14.189	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.063	0.014	19.684	-0.426	-0.426	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.012	0.018	22.470	0.332	0.332	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.057	-0.025	25.610	0.434	0.434	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.900	26.340	-11.741	-11.741	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.064	-0.032	28.622	0.323	0.323	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.939	-0.973	30.681	-9.078	-9.078	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.050	-0.020	28.275	-0.387	-0.387	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.850	-0.913	30.248	-9.821	-9.821	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.812	-0.923	27.883	-11.870	-11.870	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.011	-0.013	27.605	-0.218	-0.218	0.000	0.000	0.000	0.000
63	A	63	HIS	0	0.020	0.015	26.746	-0.468	-0.468	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.030	0.024	23.933	-0.651	-0.651	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.029	-0.042	22.877	-1.007	-1.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.913	-0.948	22.254	-12.766	-12.766	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.798	-0.895	21.248	-14.235	-14.235	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.004	-0.012	17.864	-1.213	-1.213	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.030	0.015	17.174	-1.239	-1.239	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.014	-0.011	17.344	-1.064	-1.064	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.050	-0.015	13.578	-0.976	-0.976	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.041	0.012	12.883	-1.903	-1.903	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.031	0.012	12.549	-1.592	-1.592	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.031	-0.032	13.064	-1.574	-1.574	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.033	-0.009	8.450	-1.247	-1.247	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.017	0.015	8.015	-3.648	-3.648	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.054	-0.025	9.569	-0.816	-0.816	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.921	-0.960	6.691	-29.177	-29.177	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.046	-0.036	6.079	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.864	0.939	8.227	24.536	24.536	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.763	0.877	5.613	38.881	38.881	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.916	0.958	7.633	24.740	24.740	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.016	-0.003	10.616	1.411	1.411	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.018	0.003	11.379	-1.504	-1.504	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.011	0.018	13.710	1.378	1.378	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.827	0.913	15.365	16.778	16.778	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.045	-0.040	16.646	0.269	0.269	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.060	0.035	19.245	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.086	-0.060	20.134	0.796	0.796	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.024	0.016	22.214	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.032	0.013	24.298	0.386	0.386	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.009	-0.004	23.943	-0.250	-0.250	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.002	0.004	27.817	0.208	0.208	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.025	-0.011	28.921	-0.460	-0.460	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.867	-0.936	31.846	-8.992	-8.992	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.798	-0.867	35.544	-8.907	-8.907	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.057	-0.033	31.675	0.050	0.050	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.086	-0.046	31.114	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.055	0.036	28.248	0.196	0.196	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.794	0.876	27.641	10.303	10.303	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.011	0.013	22.129	0.059	0.059	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.024	-0.009	23.406	-0.180	-0.180	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.016	-0.006	17.306	0.089	0.089	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.789	-0.875	19.606	-14.709	-14.709	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.032	0.019	12.733	0.295	0.295	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.016	-0.006	16.624	0.117	0.117	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	0.015	17.834	0.429	0.429	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.882	0.933	18.648	13.555	13.555	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.001	0.004	20.371	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.053	-0.025	21.908	0.759	0.759	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.034	0.021	23.383	-0.488	-0.488	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.065	-0.009	25.307	0.576	0.576	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.082	0.020	26.708	-0.488	-0.488	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.039	-0.021	29.236	0.508	0.508	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	-0.011	30.779	0.082	0.082	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.016	-0.003	32.733	0.086	0.086	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.003	0.005	30.704	0.098	0.098	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.022	-0.053	35.237	0.322	0.322	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.815	0.901	37.141	8.284	8.284	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.845	-0.916	36.634	-8.100	-8.100	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.844	0.913	35.307	8.764	8.764	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.053	-0.020	31.089	0.184	0.184	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.019	-0.010	33.413	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.001	-0.018	33.756	0.172	0.172	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.030	0.033	26.967	0.124	0.124	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.763	-0.864	32.284	-8.953	-8.953	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.054	-0.057	31.386	-0.429	-0.429	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.933	-0.967	31.189	-9.555	-9.555	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.028	0.022	27.833	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.056	-0.032	26.123	-0.590	-0.590	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.930	-0.962	25.652	-10.963	-10.963	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.865	-0.935	25.772	-11.615	-11.615	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.015	0.010	18.187	-0.728	-0.728	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.013	-0.019	20.234	-0.805	-0.805	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.963	0.980	21.446	11.078	11.078	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.023	0.018	20.924	-0.329	-0.329	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.009	0.013	15.787	-0.762	-0.762	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.040	-0.028	17.313	-0.870	-0.870	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.042	-0.014	18.813	-0.233	-0.233	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.032	-0.033	16.356	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.005	0.004	14.218	-0.766	-0.766	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.789	0.896	15.052	15.120	15.120	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.019	0.019	14.644	0.090	0.090	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.054	-0.008	18.422	0.814	0.814	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.012	-0.022	19.922	-0.175	-0.175	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.041	0.019	22.949	0.690	0.690	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.019	0.016	23.058	-0.343	-0.343	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.785	-0.869	26.916	-10.045	-10.045	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.004	-0.003	30.267	-0.227	-0.227	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.070	-0.031	31.965	0.273	0.273	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.921	0.953	34.885	8.842	8.842	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.054	0.029	34.943	-0.350	-0.350	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.005	-0.004	36.501	0.250	0.250	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.040	-0.014	35.161	-0.080	-0.080	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.051	0.016	33.330	-0.168	-0.168	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.024	0.019	28.675	-0.255	-0.255	0.000	0.000	0.000	0.000
159	A	159	HIS	1	0.784	0.876	30.239	8.961	8.961	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.718	-0.825	30.259	-9.453	-9.453	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.038	0.022	26.482	-0.326	-0.326	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.808	-0.912	25.504	-12.430	-12.430	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.053	-0.032	25.330	-0.533	-0.533	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.019	0.010	24.736	-0.388	-0.388	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.065	0.031	20.422	-0.521	-0.521	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.875	0.955	20.920	11.497	11.497	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.013	-0.008	21.242	-0.553	-0.553	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.032	0.000	16.822	-0.387	-0.387	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.014	-0.029	16.976	-0.980	-0.980	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.930	0.954	16.456	14.904	14.904	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.048	-0.008	18.021	-0.425	-0.425	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.038	0.005	13.123	-0.219	-0.219	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.064	0.033	13.211	-1.300	-1.300	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.071	-0.031	13.938	-0.660	-0.660	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.014	0.002	15.477	-0.452	-0.452	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.042	0.000	9.200	-0.493	-0.493	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.050	-0.006	10.573	-2.712	-2.712	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.007	-0.011	10.260	0.771	0.771	0.000	0.000	0.000	0.000
179	A	179	THR	-1	-0.942	-0.972	12.250	-18.740	-18.740	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)